Getting Started
maxsmi: SMILES augmentation for deep learning based molecular property and activity prediction
Do you want more accurate prediction for molecular properties when training a deep neural network? Do you need a prediction for a novel compound? You’ve come to the right place!
Installation
For installation, please refer to the Github page.
Citation
If you use maxsmi
, don’t forget to reference the work. The paper can be found at this link.
@article{kimber_2021_AILSCI,
title = {Maxsmi: Maximizing molecular property prediction performance with confidence estimation using SMILES augmentation and deep learning},
author = {Talia B. Kimber and Maxime Gagnebin and Andrea Volkamer}
journal = {Artificial Intelligence in the Life Sciences},
volume = {1},
pages = {100014},
year = {2021},
issn = {2667-3185},
doi = {https://doi.org/10.1016/j.ailsci.2021.100014},
url = {https://www.sciencedirect.com/science/article/pii/S2667318521000143}
}